Chemical Physics Letters, Vol.463, No.1-3, 121-123, 2008
MPWB1K calculations of stepwise encapsulations: Li-x@C-60
Computations are carried out on Li@C-60, Li-2@C-60 and Li-3@C-60 with the newly introduced MPWB1K density functional. The computed equilibrium thermodynamics shows that Li-2@C-60 is at least by two orders of magnitude less populated than Li@C-60 when the saturated Li vapor is considered while for Li-3@C-60 it is at least four orders of magnitude compared to Li@C-60. The evaluations correspond to the available experimental findings. (c) 2008 Elsevier B.V. All rights reserved.